REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nju_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.467 175.510 -0.072 0.000 1.280 1 N CA 0.000 52.956 53.050 -0.157 0.000 0.885 1 N CB 0.000 38.416 38.487 -0.118 0.000 1.341 2 L N -0.441 120.735 121.223 -0.077 0.000 2.042 2 L HA -0.124 4.285 4.340 0.115 0.000 0.210 2 L C 1.798 178.660 176.870 -0.013 0.000 1.076 2 L CA 2.044 56.867 54.840 -0.028 0.000 0.749 2 L CB -0.891 41.081 42.059 -0.144 0.000 0.893 2 L HN 0.779 nan 8.230 nan 0.000 0.432 3 Y N 1.029 121.239 120.300 -0.150 0.000 2.165 3 Y HA -0.290 4.327 4.550 0.113 0.000 0.286 3 Y C 2.719 178.534 175.900 -0.142 0.000 1.155 3 Y CA 1.809 59.806 58.100 -0.172 0.000 1.164 3 Y CB -0.180 38.204 38.460 -0.126 0.000 0.978 3 Y HN 0.284 nan 8.280 nan 0.000 0.513 4 Q N -1.303 118.417 119.800 -0.134 0.000 2.079 4 Q HA -0.163 4.246 4.340 0.115 0.000 0.200 4 Q C 2.104 178.004 176.000 -0.167 0.000 0.974 4 Q CA 1.477 57.138 55.803 -0.236 0.000 0.840 4 Q CB -0.466 27.991 28.738 -0.469 0.000 0.898 4 Q HN 0.513 nan 8.270 nan 0.000 0.430 5 F N 2.136 121.957 119.950 -0.215 0.000 2.095 5 F HA -0.193 4.408 4.527 0.124 0.000 0.298 5 F C 1.778 177.444 175.800 -0.223 0.000 1.104 5 F CA 1.495 59.397 58.000 -0.164 0.000 1.232 5 F CB -0.153 38.810 39.000 -0.062 0.000 0.987 5 F HN -0.126 nan 8.300 nan 0.000 0.475 6 K N -0.001 120.185 120.400 -0.356 0.000 2.074 6 K HA -0.230 4.159 4.320 0.115 0.000 0.209 6 K C 1.974 178.296 176.600 -0.463 0.000 1.048 6 K CA 1.698 57.632 56.287 -0.587 0.000 0.926 6 K CB -0.381 31.589 32.500 -0.882 0.000 0.713 6 K HN 0.361 nan 8.250 nan 0.000 0.444 7 N N 0.452 118.908 118.700 -0.406 0.000 2.188 7 N HA -0.083 4.726 4.740 0.115 0.000 0.184 7 N C 1.845 177.300 175.510 -0.092 0.000 1.018 7 N CA 1.070 53.971 53.050 -0.249 0.000 0.858 7 N CB -0.023 38.332 38.487 -0.221 0.000 0.989 7 N HN 0.225 nan 8.380 nan 0.000 0.426 8 M N 0.660 120.218 119.600 -0.068 0.000 2.108 8 M HA -0.155 4.394 4.480 0.115 0.000 0.261 8 M C 2.064 178.292 176.300 -0.120 0.000 1.066 8 M CA 1.449 56.730 55.300 -0.031 0.000 1.107 8 M CB -0.375 32.215 32.600 -0.017 0.000 1.356 8 M HN 0.094 nan 8.290 nan 0.000 0.406 9 I N -0.157 120.266 120.570 -0.246 0.000 2.202 9 I HA -0.299 3.940 4.170 0.115 0.000 0.242 9 I C 2.440 178.508 176.117 -0.082 0.000 1.091 9 I CA 1.396 62.551 61.300 -0.241 0.000 1.368 9 I CB -0.453 37.356 38.000 -0.319 0.000 1.058 9 I HN 0.364 nan 8.210 nan 0.000 0.410 10 Q N -0.563 119.204 119.800 -0.055 0.000 2.181 10 Q HA -0.252 4.157 4.340 0.115 0.000 0.205 10 Q C 2.425 178.426 176.000 0.002 0.000 0.980 10 Q CA 1.660 57.470 55.803 0.011 0.000 0.862 10 Q CB -0.288 28.440 28.738 -0.017 0.000 0.905 10 Q HN 0.605 nan 8.270 nan 0.000 0.429 11 c N 0.073 118.662 118.600 -0.017 0.000 2.485 11 c HA -0.003 4.636 4.570 0.115 0.000 0.278 11 c C 2.813 176.900 174.090 -0.006 0.000 1.356 11 c CA 1.337 57.663 56.329 -0.004 0.000 1.747 11 c CB -0.710 41.806 42.510 0.010 0.000 2.001 11 c HN 0.697 nan 8.230 nan 0.000 0.501 12 T N -2.398 112.142 114.554 -0.025 0.000 3.037 12 T HA 0.146 4.564 4.350 0.115 0.000 0.252 12 T C 0.465 175.160 174.700 -0.008 0.000 1.073 12 T CA 0.636 62.721 62.100 -0.025 0.000 1.091 12 T CB -0.082 68.753 68.868 -0.055 0.000 0.935 12 T HN 0.179 nan 8.240 nan 0.000 0.488 13 V N 3.483 123.398 119.914 0.002 0.000 2.361 13 V HA 0.346 4.535 4.120 0.115 0.000 0.252 13 V C -1.795 174.338 176.094 0.065 0.000 0.986 13 V CA -1.543 60.789 62.300 0.053 0.000 1.033 13 V CB 0.947 32.835 31.823 0.109 0.000 1.282 13 V HN 0.219 nan 8.190 nan 0.000 0.514 14 P HA -0.042 nan 4.420 nan 0.000 0.226 14 P C 0.964 178.281 177.300 0.028 0.000 1.153 14 P CA 0.692 63.813 63.100 0.035 0.000 0.777 14 P CB 0.312 32.025 31.700 0.020 0.000 0.794 18 S N 1.737 117.352 115.700 -0.142 0.000 2.549 18 S HA 0.025 4.564 4.470 0.115 0.000 0.286 18 S C 1.466 176.005 174.600 -0.101 0.000 1.314 18 S CA -0.446 57.675 58.200 -0.132 0.000 1.062 18 S CB 0.243 63.282 63.200 -0.267 0.000 0.865 18 S HN 0.685 nan 8.310 nan 0.000 0.498 19 W N 4.577 125.897 121.300 0.034 0.000 2.350 19 W HA -0.100 4.625 4.660 0.109 0.000 0.289 19 W C 1.411 178.007 176.519 0.129 0.000 1.215 19 W CA 0.902 58.324 57.345 0.128 0.000 1.236 19 W CB -1.364 28.116 29.460 0.034 0.000 1.130 19 W HN 0.807 nan 8.180 nan 0.000 0.541 20 A N 1.495 123.646 122.820 -1.115 0.000 2.172 20 A HA -0.168 4.221 4.320 0.115 0.000 0.216 20 A C 1.512 178.881 177.584 -0.358 0.000 1.154 20 A CA 1.777 53.178 52.037 -1.061 0.000 0.701 20 A CB -0.805 17.501 19.000 -1.156 0.000 0.789 20 A HN 0.168 nan 8.150 nan 0.000 0.465 21 D N -0.750 119.415 120.400 -0.391 0.000 2.218 21 D HA -0.099 4.610 4.640 0.115 0.000 0.204 21 D C 0.804 176.960 176.300 -0.241 0.000 0.976 21 D CA 1.129 54.860 54.000 -0.448 0.000 0.853 21 D CB -0.264 39.977 40.800 -0.932 0.000 0.939 21 D HN 0.585 nan 8.370 nan 0.000 0.481 22 F N -0.359 119.626 119.950 0.058 0.000 2.727 22 F HA 0.346 4.940 4.527 0.111 0.000 0.302 22 F C 2.026 177.888 175.800 0.104 0.000 1.097 22 F CA -0.189 57.806 58.000 -0.007 0.000 1.330 22 F CB 0.058 38.943 39.000 -0.192 0.000 1.084 22 F HN -0.123 nan 8.300 nan 0.000 0.578 23 A N -1.132 121.855 122.820 0.278 0.000 2.218 23 A HA 0.065 4.454 4.320 0.115 0.000 0.209 23 A C 0.301 177.997 177.584 0.186 0.000 1.168 23 A CA 0.815 53.012 52.037 0.267 0.000 0.804 23 A CB -0.102 19.044 19.000 0.244 0.000 0.834 23 A HN 0.161 nan 8.150 nan 0.000 0.482 24 D N -1.504 118.995 120.400 0.165 0.000 2.823 24 D HA 0.255 4.963 4.640 0.115 0.000 0.255 24 D C -1.706 174.577 176.300 -0.028 0.000 1.257 24 D CA -0.228 53.769 54.000 -0.006 0.000 0.803 24 D CB -0.146 40.539 40.800 -0.191 0.000 1.384 24 D HN 0.151 nan 8.370 nan 0.000 0.541 25 Y N 1.737 122.007 120.300 -0.051 0.000 2.421 25 Y HA 0.538 5.153 4.550 0.108 0.000 0.339 25 Y C 0.646 176.511 175.900 -0.060 0.000 0.996 25 Y CA 0.630 58.686 58.100 -0.073 0.000 1.046 25 Y CB 1.573 39.987 38.460 -0.075 0.000 1.226 25 Y HN 0.455 nan 8.280 nan 0.000 0.445 26 G N 2.563 111.118 108.800 -0.408 0.000 2.601 26 G HA2 -0.304 3.724 3.960 0.115 0.000 0.261 26 G HA3 -0.304 3.724 3.960 0.115 0.000 0.261 26 G C 0.683 175.534 174.900 -0.082 0.000 1.289 26 G CA -0.134 44.840 45.100 -0.210 0.000 0.920 26 G HN 0.955 nan 8.290 nan 0.000 0.571 27 c N -1.189 117.399 118.600 -0.020 0.000 2.495 27 c HA 0.324 4.963 4.570 0.115 0.000 0.275 27 c C 2.037 175.927 174.090 -0.333 0.000 1.392 27 c CA 1.499 57.714 56.329 -0.190 0.000 1.766 27 c CB -1.180 41.178 42.510 -0.252 0.000 1.933 27 c HN 0.494 nan 8.230 nan 0.000 0.519 28 Y N -1.550 118.803 120.300 0.089 0.000 2.430 28 Y HA 0.234 4.808 4.550 0.040 0.000 0.254 28 Y C 1.329 177.333 175.900 0.172 0.000 1.088 28 Y CA -0.277 57.898 58.100 0.125 0.000 1.267 28 Y CB -0.066 38.470 38.460 0.127 0.000 1.204 28 Y HN 0.104 nan 8.280 nan 0.000 0.515 29 c N 2.271 121.055 118.600 0.308 0.000 2.322 29 c HA 0.692 5.331 4.570 0.115 0.000 0.343 29 c C 1.149 175.381 174.090 0.236 0.000 1.190 29 c CA 0.142 56.649 56.329 0.297 0.000 1.704 29 c CB -1.110 41.564 42.510 0.274 0.000 2.293 29 c HN 0.814 nan 8.230 nan 0.000 0.523 30 G N 3.624 112.576 108.800 0.253 0.000 2.378 30 G HA2 -0.117 3.912 3.960 0.115 0.000 0.198 30 G HA3 -0.117 3.912 3.960 0.115 0.000 0.198 30 G C 0.511 175.530 174.900 0.200 0.000 1.223 30 G CA -0.386 44.840 45.100 0.210 0.000 1.088 30 G HN 0.499 nan 8.290 nan 0.000 0.530 31 K N 0.524 121.022 120.400 0.163 0.000 2.218 31 K HA -0.036 4.353 4.320 0.115 0.000 0.205 31 K C 1.712 178.382 176.600 0.117 0.000 1.046 31 K CA 1.026 57.410 56.287 0.162 0.000 0.933 31 K CB -0.500 32.069 32.500 0.115 0.000 0.728 31 K HN 0.847 nan 8.250 nan 0.000 0.454 32 G N 0.180 109.018 108.800 0.064 0.000 2.442 32 G HA2 0.324 4.352 3.960 0.115 0.000 0.249 32 G HA3 0.324 4.352 3.960 0.115 0.000 0.249 32 G C 0.112 174.993 174.900 -0.032 0.000 1.263 32 G CA -0.140 44.944 45.100 -0.027 0.000 0.846 32 G HN 0.273 nan 8.290 nan 0.000 0.555 33 G N -0.093 108.642 108.800 -0.108 0.000 4.831 33 G HA2 0.529 4.558 3.960 0.115 0.000 0.231 33 G HA3 0.529 4.558 3.960 0.115 0.000 0.231 33 G C -0.118 174.659 174.900 -0.206 0.000 1.006 33 G CA 0.524 45.548 45.100 -0.126 0.000 0.792 33 G HN 1.241 nan 8.290 nan 0.000 0.546 34 S N -0.938 114.457 115.700 -0.508 0.000 2.656 34 S HA 0.948 5.487 4.470 0.115 0.000 0.273 34 S C 0.186 174.643 174.600 -0.237 0.000 1.168 34 S CA 0.031 58.105 58.200 -0.210 0.000 0.817 34 S CB 2.067 65.224 63.200 -0.073 0.000 1.146 34 S HN 2.084 nan 8.310 nan 0.000 0.475 35 G N 0.251 109.070 108.800 0.031 0.000 2.685 35 G HA2 0.096 4.125 3.960 0.115 0.000 0.387 35 G HA3 0.096 4.125 3.960 0.115 0.000 0.387 35 G C -0.496 174.536 174.900 0.220 0.000 1.324 35 G CA -0.450 44.690 45.100 0.067 0.000 0.878 35 G HN 1.361 nan 8.290 nan 0.000 0.527 36 T N 3.345 117.988 114.554 0.149 0.000 2.832 36 T HA 0.553 4.971 4.350 0.115 0.000 0.296 36 T C -2.039 172.787 174.700 0.210 0.000 0.968 36 T CA -0.312 61.880 62.100 0.154 0.000 1.107 36 T CB 1.363 70.277 68.868 0.077 0.000 0.916 36 T HN 0.539 nan 8.240 nan 0.000 0.517 37 P HA 0.062 nan 4.420 nan 0.000 0.268 37 P C 1.122 178.497 177.300 0.125 0.000 1.205 37 P CA -0.371 62.867 63.100 0.230 0.000 0.771 37 P CB 0.445 32.206 31.700 0.103 0.000 0.858 38 V N -0.934 119.043 119.914 0.105 0.000 2.951 38 V HA 0.083 4.272 4.120 0.115 0.000 0.255 38 V C 0.370 176.491 176.094 0.045 0.000 1.088 38 V CA 1.373 63.696 62.300 0.038 0.000 1.109 38 V CB -1.042 30.760 31.823 -0.035 0.000 0.724 38 V HN 0.629 nan 8.190 nan 0.000 0.471 39 D N -2.716 117.735 120.400 0.085 0.000 2.792 39 D HA 0.159 4.868 4.640 0.115 0.000 0.335 39 D C 0.054 176.413 176.300 0.098 0.000 1.353 39 D CA -0.156 53.895 54.000 0.084 0.000 0.839 39 D CB 0.255 41.110 40.800 0.091 0.000 1.396 39 D HN -0.143 nan 8.370 nan 0.000 0.479 40 D N -0.630 119.819 120.400 0.082 0.000 2.144 40 D HA -0.067 4.642 4.640 0.115 0.000 0.199 40 D C 1.809 178.163 176.300 0.091 0.000 0.984 40 D CA 0.925 54.970 54.000 0.074 0.000 0.834 40 D CB -0.068 40.769 40.800 0.062 0.000 0.955 40 D HN 0.297 nan 8.370 nan 0.000 0.465 41 L N 0.808 122.084 121.223 0.088 0.000 2.046 41 L HA -0.128 4.280 4.340 0.115 0.000 0.208 41 L C 1.589 178.523 176.870 0.106 0.000 1.077 41 L CA 1.838 56.700 54.840 0.035 0.000 0.747 41 L CB -0.634 41.305 42.059 -0.200 0.000 0.896 41 L HN -0.157 nan 8.230 nan 0.000 0.432 42 D N -0.622 119.908 120.400 0.215 0.000 2.178 42 D HA -0.166 4.542 4.640 0.115 0.000 0.201 42 D C 2.280 178.682 176.300 0.170 0.000 0.980 42 D CA 1.014 55.174 54.000 0.267 0.000 0.842 42 D CB 0.063 41.034 40.800 0.284 0.000 0.948 42 D HN 0.331 nan 8.370 nan 0.000 0.472 43 R N -0.438 120.123 120.500 0.102 0.000 2.081 43 R HA -0.106 4.303 4.340 0.115 0.000 0.235 43 R C 2.617 178.946 176.300 0.049 0.000 1.131 43 R CA 1.370 57.485 56.100 0.024 0.000 0.960 43 R CB -0.712 29.602 30.300 0.024 0.000 0.856 43 R HN 0.294 nan 8.270 nan 0.000 0.436 44 c N -0.061 118.615 118.600 0.128 0.000 2.401 44 c HA -0.178 4.461 4.570 0.115 0.000 0.276 44 c C 2.905 177.145 174.090 0.251 0.000 1.233 44 c CA 0.361 56.808 56.329 0.197 0.000 1.753 44 c CB -0.917 41.812 42.510 0.364 0.000 2.029 44 c HN 0.625 nan 8.230 nan 0.000 0.478 45 c N -0.324 118.456 118.600 0.300 0.000 2.446 45 c HA -0.101 4.537 4.570 0.115 0.000 0.279 45 c C 2.753 176.963 174.090 0.200 0.000 1.366 45 c CA 0.868 57.401 56.329 0.340 0.000 1.763 45 c CB -1.531 41.207 42.510 0.380 0.000 1.929 45 c HN 0.693 nan 8.230 nan 0.000 0.509 46 Q N 0.762 120.536 119.800 -0.043 0.000 2.046 46 Q HA -0.185 4.224 4.340 0.115 0.000 0.200 46 Q C 2.040 177.932 176.000 -0.180 0.000 0.975 46 Q CA 2.013 57.547 55.803 -0.449 0.000 0.836 46 Q CB -0.172 28.037 28.738 -0.882 0.000 0.896 46 Q HN 0.587 nan 8.270 nan 0.000 0.428 47 T N 0.338 114.841 114.554 -0.085 0.000 2.788 47 T HA -0.186 4.233 4.350 0.115 0.000 0.268 47 T C 1.546 176.226 174.700 -0.035 0.000 1.044 47 T CA 1.310 63.380 62.100 -0.051 0.000 1.139 47 T CB -0.413 68.442 68.868 -0.022 0.000 0.867 47 T HN 0.455 nan 8.240 nan 0.000 0.454 48 H N 1.205 120.213 119.070 -0.104 0.000 2.353 48 H HA -0.103 4.532 4.556 0.133 0.000 0.300 48 H C 1.651 176.818 175.328 -0.268 0.000 1.090 48 H CA 1.619 57.532 56.048 -0.225 0.000 1.327 48 H CB -0.022 29.602 29.762 -0.230 0.000 1.383 48 H HN 0.254 nan 8.280 nan 0.000 0.508 49 D N 0.445 120.768 120.400 -0.128 0.000 2.097 49 D HA -0.134 4.575 4.640 0.115 0.000 0.195 49 D C 1.949 178.235 176.300 -0.024 0.000 0.989 49 D CA 0.822 54.790 54.000 -0.053 0.000 0.827 49 D CB -0.441 40.474 40.800 0.191 0.000 0.966 49 D HN 0.360 nan 8.370 nan 0.000 0.456 50 N N 0.066 118.751 118.700 -0.025 0.000 2.223 50 N HA -0.120 4.689 4.740 0.115 0.000 0.185 50 N C 1.842 177.342 175.510 -0.018 0.000 1.016 50 N CA 0.403 53.448 53.050 -0.009 0.000 0.863 50 N CB -0.686 37.783 38.487 -0.029 0.000 0.983 50 N HN 0.221 nan 8.380 nan 0.000 0.429 51 c N 0.028 118.587 118.600 -0.068 0.000 2.446 51 c HA -0.090 4.548 4.570 0.115 0.000 0.277 51 c C 2.302 176.422 174.090 0.050 0.000 1.275 51 c CA 0.355 56.657 56.329 -0.046 0.000 1.727 51 c CB -1.336 41.108 42.510 -0.110 0.000 2.010 51 c HN 0.373 nan 8.230 nan 0.000 0.486 52 Y N 1.934 122.108 120.300 -0.211 0.000 2.165 52 Y HA -0.107 4.498 4.550 0.091 0.000 0.286 52 Y C 2.475 178.332 175.900 -0.072 0.000 1.155 52 Y CA 1.753 59.764 58.100 -0.148 0.000 1.164 52 Y CB -1.099 37.280 38.460 -0.135 0.000 0.978 52 Y HN 0.430 nan 8.280 nan 0.000 0.513 53 N N 0.058 118.828 118.700 0.116 0.000 2.244 53 N HA -0.149 4.660 4.740 0.115 0.000 0.183 53 N C 1.869 177.397 175.510 0.029 0.000 1.016 53 N CA 1.254 54.340 53.050 0.061 0.000 0.866 53 N CB -0.276 38.245 38.487 0.056 0.000 0.980 53 N HN 0.345 nan 8.380 nan 0.000 0.430 54 E N 0.815 121.029 120.200 0.023 0.000 2.072 54 E HA 0.080 4.499 4.350 0.115 0.000 0.190 54 E C 1.763 178.362 176.600 -0.002 0.000 0.982 54 E CA 1.042 57.446 56.400 0.007 0.000 0.803 54 E CB -0.286 29.414 29.700 0.000 0.000 0.755 54 E HN 0.296 nan 8.360 nan 0.000 0.453 55 A N 0.931 123.749 122.820 -0.004 0.000 1.972 55 A HA -0.165 4.224 4.320 0.115 0.000 0.219 55 A C 1.879 179.443 177.584 -0.035 0.000 1.169 55 A CA 1.401 53.422 52.037 -0.027 0.000 0.635 55 A CB -0.508 18.461 19.000 -0.052 0.000 0.810 55 A HN 0.239 nan 8.150 nan 0.000 0.446 56 E N 0.353 120.534 120.200 -0.032 0.000 2.401 56 E HA -0.146 4.273 4.350 0.115 0.000 0.199 56 E C 0.862 177.451 176.600 -0.019 0.000 1.023 56 E CA 0.585 56.967 56.400 -0.031 0.000 0.859 56 E CB -0.237 29.447 29.700 -0.027 0.000 0.780 56 E HN 0.552 nan 8.360 nan 0.000 0.523 57 N N 0.528 119.220 118.700 -0.013 0.000 2.459 57 N HA -0.009 4.800 4.740 0.115 0.000 0.181 57 N C 0.752 176.255 175.510 -0.011 0.000 1.046 57 N CA 0.385 53.430 53.050 -0.010 0.000 0.904 57 N CB 0.158 38.641 38.487 -0.006 0.000 0.964 57 N HN 0.203 nan 8.380 nan 0.000 0.444 58 I N 0.703 121.265 120.570 -0.014 0.000 2.529 58 I HA -0.026 4.213 4.170 0.115 0.000 0.284 58 I C 0.922 177.032 176.117 -0.012 0.000 1.082 58 I CA -0.197 61.095 61.300 -0.012 0.000 1.406 58 I CB 0.738 38.730 38.000 -0.014 0.000 1.405 58 I HN -0.091 nan 8.210 nan 0.000 0.548 59 S N 4.500 120.195 115.700 -0.010 0.000 2.552 59 S HA 0.230 4.769 4.470 0.115 0.000 0.289 59 S C 1.160 175.754 174.600 -0.009 0.000 1.304 59 S CA 0.573 58.767 58.200 -0.010 0.000 1.063 59 S CB 0.156 63.351 63.200 -0.008 0.000 0.848 59 S HN 1.080 nan 8.310 nan 0.000 0.499 60 G N 2.961 111.754 108.800 -0.012 0.000 2.155 60 G HA2 -0.269 3.760 3.960 0.115 0.000 0.257 60 G HA3 -0.269 3.760 3.960 0.115 0.000 0.257 60 G C 0.371 175.267 174.900 -0.006 0.000 0.983 60 G CA 0.231 45.325 45.100 -0.010 0.000 0.676 60 G HN 1.014 nan 8.290 nan 0.000 0.528 61 c N 1.314 119.907 118.600 -0.011 0.000 2.265 61 c HA 0.768 5.406 4.570 0.115 0.000 0.332 61 c C 0.826 174.904 174.090 -0.020 0.000 1.248 61 c CA -0.802 55.519 56.329 -0.014 0.000 1.727 61 c CB -0.332 42.163 42.510 -0.025 0.000 2.348 61 c HN 0.412 nan 8.230 nan 0.000 0.519 62 R N 5.807 126.308 120.500 0.003 0.000 2.443 62 R HA 0.236 4.645 4.340 0.115 0.000 0.287 62 R C -2.172 174.133 176.300 0.009 0.000 1.425 62 R CA -1.282 54.845 56.100 0.045 0.000 1.300 62 R CB 1.203 31.593 30.300 0.150 0.000 1.129 62 R HN 0.487 nan 8.270 nan 0.000 0.577 63 P HA -0.195 nan 4.420 nan 0.000 0.218 63 P C 0.494 177.630 177.300 -0.274 0.000 1.148 63 P CA 1.286 64.107 63.100 -0.465 0.000 0.822 63 P CB 0.126 31.078 31.700 -1.248 0.000 0.784 64 Y N -3.167 116.910 120.300 -0.372 0.000 2.509 64 Y HA -0.077 4.532 4.550 0.099 0.000 0.293 64 Y C 1.439 176.923 175.900 -0.693 0.000 1.133 64 Y CA 0.169 57.983 58.100 -0.477 0.000 1.283 64 Y CB -0.194 37.868 38.460 -0.663 0.000 1.001 64 Y HN -0.045 nan 8.280 nan 0.000 0.555 65 F N -0.942 119.064 119.950 0.094 0.000 2.752 65 F HA 0.176 4.770 4.527 0.112 0.000 0.310 65 F C 0.807 176.604 175.800 -0.005 0.000 1.097 65 F CA -0.461 57.565 58.000 0.044 0.000 1.238 65 F CB 0.197 39.216 39.000 0.032 0.000 1.061 65 F HN -0.388 nan 8.300 nan 0.000 0.591 66 K N 1.706 122.166 120.400 0.100 0.000 2.383 66 K HA 0.147 4.536 4.320 0.115 0.000 0.286 66 K C -0.363 176.223 176.600 -0.023 0.000 1.051 66 K CA 0.365 56.689 56.287 0.062 0.000 0.974 66 K CB 0.206 32.746 32.500 0.066 0.000 0.968 66 K HN -0.084 nan 8.250 nan 0.000 0.475 67 T N 6.451 120.989 114.554 -0.026 0.000 2.723 67 T HA 0.219 4.638 4.350 0.115 0.000 0.297 67 T C -0.484 174.196 174.700 -0.033 0.000 0.925 67 T CA -0.239 61.793 62.100 -0.114 0.000 1.030 67 T CB -0.323 68.526 68.868 -0.033 0.000 0.905 67 T HN 0.479 nan 8.240 nan 0.000 0.502 68 Y N 0.577 120.919 120.300 0.070 0.000 2.593 68 Y HA 0.797 5.414 4.550 0.110 0.000 0.330 68 Y C 0.237 176.229 175.900 0.153 0.000 1.223 68 Y CA -1.929 56.217 58.100 0.076 0.000 1.350 68 Y CB 0.471 38.952 38.460 0.034 0.000 1.499 68 Y HN 0.311 nan 8.280 nan 0.000 0.554 69 S N 1.021 116.994 115.700 0.455 0.000 2.474 69 S HA 0.553 5.092 4.470 0.115 0.000 0.321 69 S C -1.636 173.215 174.600 0.418 0.000 1.080 69 S CA -0.641 57.766 58.200 0.344 0.000 1.106 69 S CB -0.085 63.221 63.200 0.176 0.000 0.984 69 S HN 0.665 nan 8.310 nan 0.000 0.464 70 Y N 0.558 120.970 120.300 0.186 0.000 2.655 70 Y HA 0.790 5.413 4.550 0.121 0.000 0.336 70 Y C -1.029 174.919 175.900 0.080 0.000 1.154 70 Y CA -1.390 56.787 58.100 0.129 0.000 1.055 70 Y CB 0.940 39.512 38.460 0.187 0.000 1.295 70 Y HN 0.534 nan 8.280 nan 0.000 0.465 71 E N 0.924 121.060 120.200 -0.106 0.000 2.314 71 E HA 0.612 5.031 4.350 0.115 0.000 0.272 71 E C -2.059 174.495 176.600 -0.077 0.000 0.884 71 E CA -0.910 55.357 56.400 -0.222 0.000 0.753 71 E CB 2.314 31.957 29.700 -0.094 0.000 1.213 71 E HN 0.935 nan 8.360 nan 0.000 0.432 72 c N 3.667 122.200 118.600 -0.111 0.000 2.344 72 c HA 0.730 5.368 4.570 0.115 0.000 0.326 72 c C -1.101 172.970 174.090 -0.031 0.000 1.201 72 c CA 0.052 56.377 56.329 -0.008 0.000 1.410 72 c CB -0.326 42.211 42.510 0.045 0.000 2.070 72 c HN 0.691 nan 8.230 nan 0.000 0.445 73 T N 2.231 116.775 114.554 -0.017 0.000 3.105 73 T HA 0.502 4.921 4.350 0.115 0.000 0.321 73 T C -0.460 174.234 174.700 -0.009 0.000 1.135 73 T CA -0.399 61.689 62.100 -0.019 0.000 1.053 73 T CB 1.367 70.219 68.868 -0.027 0.000 1.133 73 T HN 0.740 nan 8.240 nan 0.000 0.463 74 Q N 0.937 120.732 119.800 -0.008 0.000 2.487 74 Q HA -0.218 4.191 4.340 0.115 0.000 0.279 74 Q C 1.144 177.142 176.000 -0.002 0.000 1.228 74 Q CA 1.210 57.010 55.803 -0.005 0.000 0.873 74 Q CB -1.915 26.820 28.738 -0.006 0.000 1.260 74 Q HN 2.068 nan 8.270 nan 0.000 0.471 75 G N -1.780 107.020 108.800 -0.001 0.000 2.176 75 G HA2 -0.285 3.744 3.960 0.115 0.000 0.253 75 G HA3 -0.285 3.744 3.960 0.115 0.000 0.253 75 G C 0.093 174.994 174.900 0.002 0.000 0.979 75 G CA 0.342 45.442 45.100 0.001 0.000 0.641 75 G HN 0.331 nan 8.290 nan 0.000 0.530 76 T N 0.839 115.395 114.554 0.004 0.000 2.841 76 T HA 0.655 5.074 4.350 0.115 0.000 0.283 76 T C 0.003 174.715 174.700 0.019 0.000 1.000 76 T CA -0.498 61.606 62.100 0.007 0.000 0.977 76 T CB 1.980 70.850 68.868 0.003 0.000 0.979 76 T HN 0.318 nan 8.240 nan 0.000 0.446 77 L N 2.850 124.089 121.223 0.027 0.000 2.295 77 L HA 0.592 5.001 4.340 0.115 0.000 0.285 77 L C 0.097 176.997 176.870 0.050 0.000 1.035 77 L CA -0.547 54.330 54.840 0.061 0.000 0.806 77 L CB 1.482 43.575 42.059 0.058 0.000 1.214 77 L HN 0.620 nan 8.230 nan 0.000 0.426 78 T N 1.166 115.766 114.554 0.076 0.000 2.848 78 T HA 0.301 4.720 4.350 0.115 0.000 0.285 78 T C -0.628 174.123 174.700 0.085 0.000 0.995 78 T CA -0.407 61.724 62.100 0.052 0.000 0.970 78 T CB 1.249 70.135 68.868 0.030 0.000 0.976 78 T HN 0.468 nan 8.240 nan 0.000 0.441 79 c N 3.953 122.575 118.600 0.036 0.000 2.347 79 c HA 0.427 5.066 4.570 0.115 0.000 0.353 79 c C 0.969 175.079 174.090 0.034 0.000 1.273 79 c CA -0.885 55.460 56.329 0.026 0.000 1.861 79 c CB -0.585 41.885 42.510 -0.068 0.000 2.420 79 c HN 0.809 nan 8.230 nan 0.000 0.542 80 K N 1.589 122.028 120.400 0.065 0.000 2.107 80 K HA 0.335 4.724 4.320 0.115 0.000 0.251 80 K C 1.391 178.011 176.600 0.034 0.000 1.012 80 K CA -0.007 56.309 56.287 0.048 0.000 0.920 80 K CB 0.640 33.177 32.500 0.060 0.000 1.033 80 K HN 0.870 nan 8.250 nan 0.000 0.478 81 G N 1.175 109.990 108.800 0.024 0.000 2.471 81 G HA2 -0.219 3.810 3.960 0.115 0.000 0.219 81 G HA3 -0.219 3.810 3.960 0.115 0.000 0.219 81 G C 0.760 175.674 174.900 0.023 0.000 1.125 81 G CA 0.707 45.818 45.100 0.018 0.000 0.775 81 G HN 0.809 nan 8.290 nan 0.000 0.548 82 D N 0.445 120.865 120.400 0.033 0.000 2.378 82 D HA -0.037 4.672 4.640 0.115 0.000 0.227 82 D C 0.271 176.597 176.300 0.043 0.000 1.012 82 D CA -0.132 53.889 54.000 0.035 0.000 0.905 82 D CB -0.348 40.474 40.800 0.037 0.000 0.895 82 D HN 0.024 nan 8.370 nan 0.000 0.532 83 N N 2.129 120.857 118.700 0.046 0.000 2.497 83 N HA 0.032 4.841 4.740 0.115 0.000 0.271 83 N C 0.405 175.935 175.510 0.034 0.000 1.142 83 N CA -0.304 52.778 53.050 0.054 0.000 0.965 83 N CB 0.851 39.368 38.487 0.050 0.000 1.077 83 N HN 0.320 nan 8.380 nan 0.000 0.462 84 N N 0.864 119.585 118.700 0.036 0.000 2.294 84 N HA 0.099 4.907 4.740 0.115 0.000 0.248 84 N C 0.935 176.454 175.510 0.014 0.000 1.300 84 N CA -0.180 52.883 53.050 0.023 0.000 0.925 84 N CB 0.069 38.570 38.487 0.023 0.000 1.188 84 N HN 0.380 nan 8.380 nan 0.000 0.512 85 A N -0.604 122.220 122.820 0.007 0.000 1.902 85 A HA -0.151 4.238 4.320 0.115 0.000 0.217 85 A C 2.546 180.127 177.584 -0.005 0.000 1.181 85 A CA 1.675 53.711 52.037 -0.002 0.000 0.623 85 A CB -1.368 17.630 19.000 -0.004 0.000 0.818 85 A HN 0.830 nan 8.150 nan 0.000 0.443 86 c N -0.666 117.935 118.600 0.002 0.000 2.436 86 c HA 0.083 4.722 4.570 0.115 0.000 0.277 86 c C 3.155 177.251 174.090 0.011 0.000 1.241 86 c CA 1.379 57.708 56.329 0.000 0.000 1.721 86 c CB -1.339 41.175 42.510 0.007 0.000 2.043 86 c HN 0.690 nan 8.230 nan 0.000 0.472 87 A N 0.427 123.272 122.820 0.042 0.000 1.940 87 A HA 0.056 4.444 4.320 0.115 0.000 0.219 87 A C 2.469 180.053 177.584 -0.000 0.000 1.176 87 A CA 2.452 54.541 52.037 0.087 0.000 0.631 87 A CB -1.159 17.918 19.000 0.128 0.000 0.814 87 A HN 0.937 nan 8.150 nan 0.000 0.446 88 A N -1.119 121.689 122.820 -0.020 0.000 1.930 88 A HA -0.045 4.343 4.320 0.115 0.000 0.217 88 A C 2.469 179.997 177.584 -0.093 0.000 1.175 88 A CA 2.030 54.031 52.037 -0.061 0.000 0.627 88 A CB -0.846 18.134 19.000 -0.033 0.000 0.815 88 A HN 0.550 nan 8.150 nan 0.000 0.443 89 S N -0.690 114.972 115.700 -0.064 0.000 2.368 89 S HA -0.104 4.434 4.470 0.115 0.000 0.224 89 S C 1.900 176.450 174.600 -0.084 0.000 1.029 89 S CA 1.581 59.743 58.200 -0.063 0.000 0.988 89 S CB -0.386 62.790 63.200 -0.041 0.000 0.838 89 S HN 0.274 nan 8.310 nan 0.000 0.462 90 V N 0.690 120.550 119.914 -0.089 0.000 2.379 90 V HA -0.134 4.055 4.120 0.115 0.000 0.245 90 V C 2.691 178.642 176.094 -0.238 0.000 1.044 90 V CA 1.655 63.902 62.300 -0.088 0.000 1.036 90 V CB -0.929 30.877 31.823 -0.028 0.000 0.664 90 V HN 0.779 nan 8.190 nan 0.000 0.453 91 c N 0.413 118.687 118.600 -0.544 0.000 2.429 91 c HA -0.192 4.446 4.570 0.115 0.000 0.277 91 c C 2.589 176.405 174.090 -0.455 0.000 1.262 91 c CA 1.715 57.441 56.329 -1.005 0.000 1.733 91 c CB -0.990 40.956 42.510 -0.941 0.000 2.010 91 c HN 0.709 nan 8.230 nan 0.000 0.483 92 D N -0.578 119.664 120.400 -0.263 0.000 2.117 92 D HA -0.116 4.593 4.640 0.115 0.000 0.197 92 D C 2.202 178.424 176.300 -0.129 0.000 0.987 92 D CA 1.652 55.556 54.000 -0.160 0.000 0.829 92 D CB -0.262 40.474 40.800 -0.107 0.000 0.961 92 D HN 0.584 nan 8.370 nan 0.000 0.460 93 c N 0.506 119.043 118.600 -0.106 0.000 2.393 93 c HA -0.141 4.498 4.570 0.115 0.000 0.276 93 c C 2.243 176.296 174.090 -0.062 0.000 1.215 93 c CA 0.879 57.166 56.329 -0.070 0.000 1.743 93 c CB -0.902 41.584 42.510 -0.040 0.000 2.044 93 c HN 0.429 nan 8.230 nan 0.000 0.464 94 D N -0.182 120.138 120.400 -0.133 0.000 2.117 94 D HA -0.102 4.607 4.640 0.115 0.000 0.198 94 D C 2.314 178.537 176.300 -0.127 0.000 0.982 94 D CA 0.884 54.734 54.000 -0.250 0.000 0.828 94 D CB -0.537 40.163 40.800 -0.167 0.000 0.967 94 D HN 0.487 nan 8.370 nan 0.000 0.464 95 R N 0.486 120.900 120.500 -0.144 0.000 2.073 95 R HA -0.067 4.342 4.340 0.115 0.000 0.234 95 R C 2.353 178.585 176.300 -0.113 0.000 1.134 95 R CA 0.890 56.925 56.100 -0.108 0.000 0.952 95 R CB -0.362 29.875 30.300 -0.106 0.000 0.850 95 R HN 0.171 nan 8.270 nan 0.000 0.433 96 L N 0.280 121.437 121.223 -0.110 0.000 2.131 96 L HA -0.109 4.300 4.340 0.115 0.000 0.210 96 L C 2.711 179.490 176.870 -0.152 0.000 1.092 96 L CA 1.189 55.968 54.840 -0.101 0.000 0.759 96 L CB -0.489 41.526 42.059 -0.072 0.000 0.903 96 L HN 0.348 nan 8.230 nan 0.000 0.435 97 A N 0.040 122.729 122.820 -0.217 0.000 1.897 97 A HA -0.091 4.298 4.320 0.115 0.000 0.215 97 A C 2.556 179.669 177.584 -0.785 0.000 1.181 97 A CA 1.458 53.227 52.037 -0.446 0.000 0.620 97 A CB -0.640 18.015 19.000 -0.575 0.000 0.821 97 A HN 0.363 nan 8.150 nan 0.000 0.443 98 A N 0.026 122.527 122.820 -0.532 0.000 1.940 98 A HA -0.109 4.280 4.320 0.115 0.000 0.219 98 A C 2.106 179.514 177.584 -0.293 0.000 1.176 98 A CA 1.604 53.339 52.037 -0.503 0.000 0.631 98 A CB -0.620 18.236 19.000 -0.240 0.000 0.814 98 A HN 0.510 nan 8.150 nan 0.000 0.446 99 I N -1.220 119.237 120.570 -0.189 0.000 2.202 99 I HA -0.271 3.968 4.170 0.115 0.000 0.242 99 I C 2.664 178.748 176.117 -0.054 0.000 1.091 99 I CA 1.132 62.378 61.300 -0.091 0.000 1.368 99 I CB -0.485 37.476 38.000 -0.065 0.000 1.058 99 I HN 0.523 nan 8.210 nan 0.000 0.410 100 c N 0.929 119.487 118.600 -0.071 0.000 2.413 100 c HA -0.216 4.423 4.570 0.115 0.000 0.276 100 c C 2.844 177.032 174.090 0.163 0.000 1.248 100 c CA 0.703 57.052 56.329 0.034 0.000 1.742 100 c CB -1.090 41.443 42.510 0.038 0.000 2.017 100 c HN 0.429 nan 8.230 nan 0.000 0.481 101 F N 1.674 121.558 119.950 -0.110 0.000 2.161 101 F HA -0.030 4.559 4.527 0.103 0.000 0.300 101 F C 2.587 178.338 175.800 -0.082 0.000 1.089 101 F CA 1.169 59.066 58.000 -0.172 0.000 1.282 101 F CB -1.595 37.082 39.000 -0.538 0.000 1.010 101 F HN 0.326 nan 8.300 nan 0.000 0.485 102 A N -0.235 122.650 122.820 0.109 0.000 1.968 102 A HA 0.061 4.449 4.320 0.115 0.000 0.217 102 A C 2.485 180.118 177.584 0.082 0.000 1.169 102 A CA 1.541 53.622 52.037 0.073 0.000 0.638 102 A CB -1.258 17.757 19.000 0.025 0.000 0.812 102 A HN 0.363 nan 8.150 nan 0.000 0.446 103 G N -1.381 107.466 108.800 0.079 0.000 3.042 103 G HA2 0.438 4.467 3.960 0.115 0.000 0.212 103 G HA3 0.438 4.467 3.960 0.115 0.000 0.212 103 G C 0.472 175.419 174.900 0.077 0.000 1.166 103 G CA 0.679 45.818 45.100 0.066 0.000 0.767 103 G HN 0.751 nan 8.290 nan 0.000 0.546 104 A N 0.807 123.689 122.820 0.104 0.000 2.312 104 A HA 0.750 5.139 4.320 0.115 0.000 0.326 104 A C -2.455 175.186 177.584 0.096 0.000 1.172 104 A CA -1.369 50.725 52.037 0.094 0.000 0.821 104 A CB 0.932 19.992 19.000 0.099 0.000 1.166 104 A HN 0.087 nan 8.150 nan 0.000 0.493 105 P HA 0.148 nan 4.420 nan 0.000 0.268 105 P C -1.248 176.106 177.300 0.091 0.000 1.205 105 P CA 0.350 63.502 63.100 0.088 0.000 0.771 105 P CB 0.116 31.859 31.700 0.071 0.000 0.858 106 Y N 3.014 123.306 120.300 -0.012 0.000 2.353 106 Y HA 0.335 4.954 4.550 0.115 0.000 0.340 106 Y C -0.369 175.566 175.900 0.058 0.000 0.972 106 Y CA -0.611 57.456 58.100 -0.055 0.000 1.157 106 Y CB 0.576 38.934 38.460 -0.171 0.000 1.157 106 Y HN 0.252 nan 8.280 nan 0.000 0.495 107 N N 5.822 124.540 118.700 0.030 0.000 2.511 107 N HA 0.121 4.930 4.740 0.115 0.000 0.249 107 N C -0.074 175.472 175.510 0.059 0.000 0.971 107 N CA -0.404 52.698 53.050 0.087 0.000 0.938 107 N CB 1.385 39.907 38.487 0.057 0.000 1.131 107 N HN 0.705 nan 8.380 nan 0.000 0.505 108 D N 1.292 121.781 120.400 0.148 0.000 2.190 108 D HA -0.173 4.536 4.640 0.115 0.000 0.200 108 D C 1.608 177.949 176.300 0.069 0.000 0.992 108 D CA 1.182 55.283 54.000 0.169 0.000 0.854 108 D CB 0.095 40.960 40.800 0.109 0.000 0.936 108 D HN 0.615 nan 8.370 nan 0.000 0.462 109 A N 0.216 123.037 122.820 0.001 0.000 2.070 109 A HA -0.161 4.228 4.320 0.115 0.000 0.220 109 A C 1.707 179.211 177.584 -0.133 0.000 1.159 109 A CA 1.245 53.256 52.037 -0.044 0.000 0.656 109 A CB -0.552 18.421 19.000 -0.044 0.000 0.800 109 A HN 0.274 nan 8.150 nan 0.000 0.453 110 N N -2.395 116.143 118.700 -0.271 0.000 2.280 110 N HA 0.101 4.910 4.740 0.115 0.000 0.192 110 N C -0.294 174.756 175.510 -0.766 0.000 1.109 110 N CA -0.335 52.362 53.050 -0.588 0.000 0.855 110 N CB 0.152 38.126 38.487 -0.856 0.000 0.974 110 N HN 0.534 nan 8.380 nan 0.000 0.482 111 Y N 2.618 122.634 120.300 -0.473 0.000 2.465 111 Y HA -0.037 4.582 4.550 0.115 0.000 0.331 111 Y C 0.841 176.649 175.900 -0.154 0.000 1.102 111 Y CA -0.074 57.898 58.100 -0.212 0.000 1.358 111 Y CB -0.063 38.411 38.460 0.024 0.000 1.213 111 Y HN 0.192 nan 8.280 nan 0.000 0.525 112 N N 5.015 123.248 118.700 -0.778 0.000 2.725 112 N HA -0.250 4.559 4.740 0.115 0.000 0.251 112 N C -0.561 174.762 175.510 -0.313 0.000 1.031 112 N CA 0.353 53.032 53.050 -0.619 0.000 0.720 112 N CB -0.810 37.261 38.487 -0.693 0.000 0.930 112 N HN 0.752 nan 8.380 nan 0.000 0.543 113 I N -2.372 118.036 120.570 -0.270 0.000 2.945 113 I HA 0.236 4.475 4.170 0.115 0.000 0.292 113 I C 0.586 176.614 176.117 -0.147 0.000 1.093 113 I CA -0.397 60.789 61.300 -0.189 0.000 1.336 113 I CB 0.638 38.523 38.000 -0.193 0.000 1.435 113 I HN -0.031 nan 8.210 nan 0.000 0.593 114 D N 4.352 124.685 120.400 -0.111 0.000 2.402 114 D HA 0.172 4.881 4.640 0.115 0.000 0.235 114 D C 1.028 177.278 176.300 -0.084 0.000 1.226 114 D CA 0.000 53.948 54.000 -0.087 0.000 0.918 114 D CB 0.536 41.296 40.800 -0.067 0.000 1.043 114 D HN 0.636 nan 8.370 nan 0.000 0.506 115 L N 3.236 124.407 121.223 -0.088 0.000 2.042 115 L HA -0.175 4.234 4.340 0.115 0.000 0.210 115 L C 2.483 179.311 176.870 -0.070 0.000 1.076 115 L CA 0.989 55.776 54.840 -0.089 0.000 0.749 115 L CB -0.406 41.601 42.059 -0.088 0.000 0.893 115 L HN 0.373 nan 8.230 nan 0.000 0.432 116 K N 0.427 120.794 120.400 -0.055 0.000 2.103 116 K HA -0.199 4.190 4.320 0.115 0.000 0.207 116 K C 2.001 178.578 176.600 -0.038 0.000 1.048 116 K CA 1.541 57.803 56.287 -0.041 0.000 0.930 116 K CB -0.001 32.480 32.500 -0.032 0.000 0.716 116 K HN 0.325 nan 8.250 nan 0.000 0.444 117 A N 0.392 123.186 122.820 -0.042 0.000 1.997 117 A HA 0.071 4.460 4.320 0.115 0.000 0.212 117 A C 1.713 179.273 177.584 -0.039 0.000 1.178 117 A CA 0.434 52.449 52.037 -0.037 0.000 0.698 117 A CB 0.077 19.055 19.000 -0.036 0.000 0.842 117 A HN 0.229 nan 8.150 nan 0.000 0.458 118 R N -1.902 118.567 120.500 -0.051 0.000 2.365 118 R HA 0.182 4.591 4.340 0.115 0.000 0.223 118 R C -0.095 176.174 176.300 -0.052 0.000 0.899 118 R CA 0.338 56.407 56.100 -0.051 0.000 1.059 118 R CB 0.300 30.561 30.300 -0.064 0.000 1.086 118 R HN 0.446 nan 8.270 nan 0.000 0.522 119 c N 1.256 119.819 118.600 -0.062 0.000 2.969 119 c HA 0.339 4.978 4.570 0.115 0.000 0.260 119 c C 0.103 174.158 174.090 -0.058 0.000 1.618 119 c CA -1.159 55.124 56.329 -0.077 0.000 1.774 119 c CB -1.194 41.235 42.510 -0.136 0.000 3.063 119 c HN 0.319 nan 8.230 nan 0.000 0.506 120 N N 0.000 118.680 118.700 -0.034 0.000 1.763 120 N HA 0.000 4.809 4.740 0.115 0.000 0.220 120 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 120 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667